What we do

The Molecular Modelling Group studies molecular interactions using modelling techniques such as homology modelling, molecular dynamics, docking and free energy simulations. Our main activity consists in developing and applying methods for computer-aided protein engineering and drug design. Notably, we develop novel inhibitors of important targets for cancer therapy and design optimized proteins, such as T-cell receptors, for cancer immunotherapy. We develop and maintain web tools for drug design, such as SwissDock, SwissTargetPrediction and SwissADME. We also run the Protein Modelling Facility of the University of Lausanne.

Find out more about the Group’s activities

Main publications 2019

Daina, A et al.
SwissTargetPrediction: updated data and new features for efficient prediction of protein targets of small molecules
Nucleic Acids Res, doi: 10.1093/nar/gkz382

Röhrig UF et al.
Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1)
J Med Chemos, doi: 10.1021/acs.jmedchem.9b00942

Daina A and Zoete V.
Application of the SwissDrugDesign Online Resources in Virtual Screening
Int J Mol Sci, doi: 10.3390/ijms20184612